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Dy4Ge2Bi

Alexandria ALEX

Alex-ID: agm003457654 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Dy4Ge2Bi
Alex-ID
agm003457654
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
419.44
ų
晶胞参数 a
8.1678
Å
晶胞参数 b
8.1678
Å
晶胞参数 c
8.1678
Å
α 角
109.73
°
β 角
109.73
°
γ 角
108.96
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Ge2Bi
Dy
8.00 · 57.1%
Ge
4.00 · 28.6%
Bi
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1987
eV/atom
形成能
-0.6459
eV/atom
校正后总能量
-72.1039
eV
原始总能量
-72.1039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.4227
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C4_926_spg15

分解产物

Dy5(GeBi)2 Dy5Ge3 Dy4Ge3

计算时间

2022-02-28 18:51:02.941226

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003457654).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003457654
data_agm003457654
_cell_length_a     8.16785
_cell_length_b     8.16785
_cell_length_c     8.16780
_cell_angle_alpha  109.72788
_cell_angle_beta   109.72797
_cell_angle_gamma  108.95968
_cell_volume       419.43916
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.91235 0.23159 0.31918 1.00000
  Dy2 Dy 0.33763 0.51842 0.18081 1.00000
  Dy3 Dy 0.91241 0.59318 0.68082 1.00000
  Dy4 Dy 0.76841 0.08759 0.68077 1.00000
  Dy5 Dy 0.40682 0.08764 0.31923 1.00000
  Dy6 Dy 0.33761 0.15682 0.81919 1.00000
  Dy7 Dy 0.48158 0.66239 0.81921 1.00000
  Dy8 Dy 0.84319 0.66237 0.18079 1.00000
  Ge1 Ge 0.62501 0.37500 0.75001 1.00000
  Ge2 Ge 0.62499 0.87501 0.24999 1.00000
  Ge3 Ge 0.62500 0.37501 0.25002 1.00000
  Ge4 Ge 0.12499 0.37498 0.74998 1.00000
  Bi1 Bi 0.25001 0.75000 0.50000 1.00000
  Bi2 Bi 0.99999 0.99999 0.00000 1.00000
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